2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide

C29H42F3N7O4S — CID 58201022

IUPAC2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H42F3N7O4S/c1-36(2)27(40)19-38-12-14-39(15-13-38)21-10-11-23(26(17-21)43-4)34-28-33-18-22(29(30,31)32)24(35-28)16-20-8-6-7-9-25(20)37(3)44(5,41)42/h10-11,17-18,20,25H,6-9,12-16,19H2,1-5H3,(H,33,34,35)/t20-,25+/m0/s1
InChIKeySHJIZKWXSWSJCE-NBGIEHNGSA-N
MW641.76 g/mol
LogP3.45
Rot. Bonds10

About 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide

2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide (PubChem CID 58201022) has the molecular formula C29H42F3N7O4S and a molecular weight of 641.76 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide
PubChem CID58201022
Molecular FormulaC29H42F3N7O4S
Molecular Weight641.76 g/mol
Exact Mass641.30
IUPAC Name2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide
SMILESCOc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C29H42F3N7O4S/c1-36(2)27(40)19-38-12-14-39(15-13-38)21-10-11-23(26(17-21)43-4)34-28-33-18-22(29(30,31)32)24(35-28)16-20-8-6-7-9-25(20)37(3)44(5,41)42/h10-11,17-18,20,25H,6-9,12-16,19H2,1-5H3,(H,33,34,35)/t20-,25+/m0/s1
InChIKeySHJIZKWXSWSJCE-NBGIEHNGSA-N
XLogP3.45
TPSA111.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

Rociletinib
CID 57335384
Syn-dfci-00114
CID 155804523
N-[3-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57336240
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475628
N-[3-[[[5-fluoro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475660
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475664
N-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 118475704
methyl (2S)-1-acetyl-4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-2-carboxylate
CID 57334330
N-[3-[[2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57334476
N-[3-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 57335810
4-[3-methoxy-4-[[4-[3-(prop-2-enoylamino)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N-methylpiperazine-1-carboxamide
CID 57335813
N-[3-[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]prop-2-enamide
CID 57335814

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide (CID 58201022) is 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide is COc1cc(N2CCN(CC(=O)N(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(C[C@@H]2CCCC[C@H]2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
The InChIKey is SHJIZKWXSWSJCE-NBGIEHNGSA-N. The full InChI is InChI=1S/C29H42F3N7O4S/c1-36(2)27(40)19-38-12-14-39(15-13-38)21-10-11-23(26(17-21)43-4)34-28-33-18-22(29(30,31)32)24(35-28)16-20-8-6-7-9-25(20)37(3)44(5,41)42/h10-11,17-18,20,25H,6-9,12-16,19H2,1-5H3,(H,33,34,35)/t20-,25+/m0/s1.
What are the key properties of 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide?
2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide has a molecular weight of 641.76 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58201022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).